Chemical Data Collections最新文献

{"title":"Evaluating the effects of extraction method on physicochemical properties and shelf-life of argan (Argania spinosa L. Skeels) Oil","authors":"Abderrahim Asbbane ,&nbsp;Jamila Gagour ,&nbsp;Otmane Hallouch ,&nbsp;El Hassan Sakar ,&nbsp;Rabha Aissa ,&nbsp;Saïd Gharby","doi":"10.1016/j.cdc.2025.101203","DOIUrl":"10.1016/j.cdc.2025.101203","url":null,"abstract":"<div><div>Argan oil (AO) extraction processes including mechanical pressing and artisanal methods have a direct influence on the chemical composition and the oil oxidative stability. This study examines the impact of different extraction techniques on the composition, quality, and stability of AO. Four types of AO were prepared from the same batch of kernels. The first is an edible oil obtained by mechanical pressing from roasted kernels (EPAO); the second is a cosmetic oil, produced using the same method from unroasted kernels (CPAO); the third is an artisanal edible oil (AEAO); and the fourth is an artisanal edible oil made from nuts regurgitated by goats (AEAOG).</div><div>The outcomes reveal that the extraction processes used significantly (<em>p</em> &lt; 0.05) impacted the chemical quality and oxidative stability of the AO samples. Free fatty acids content (FFA) varied from 0.20 to 0.25 g/100 g, peroxide value (PV) from 0.52 to 1.48 mEq O₂/kg, and coefficients extinctions K₂₃₂ and K₂₇₀ from 1.13 to 1.39 and 0.18 to 0.25, respectively. Saponification (SV) and iodine (IV) values ranged from 193.14 to 193.78 mg KOH/g and from 100.88 to 103.30 g I₂/100 g, respectively. Fatty acid analysis shows that saturated fatty acids (SFA) oscillated between 18.52 ± 0.20 and 19.52 ± 0.77 g/100 g, while unsaturated fatty acids (UFA) range was between 79.9 ± 0.72 and 80.75 ± 0.30 g/100 g. Among the sterols, schottenol was present in the highest concentrations, ranging from 44 to 47 g/100 g. Tocopherol levels ranged from 659.90 to 765.90 mg/kg, β-carotene from 11.45 to 20.50 mg/kg, and phospholipids from 0.07 to 3.41 mg/kg.</div><div>Accelerated oxidation tests, carried out using the Rancimat method at temperatures ranging from 363 to 413 K (90 to 140 °C) under an air flow of 20 L/h, were used to determine the kinetic parameters of the oils. At room temperature, EPAO showed the highest oxidative stability, with an induction time of 22 ± 3 months, followed by AEAO and AEAOG, both with 15 ± 2 months. However, CPAO showed a lower stability, with an induction time of 11 ± 1 months, requiring special storage precautions.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"59 ","pages":"Article 101203"},"PeriodicalIF":2.7,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144922439","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Corrigendum to Preventive behavior of phenol Schiff bases on mild steel corrosion in acidic medium part A: Experimental and molecular modeling approachChemical Data Collections, 39 (2022) 1-18 100864","authors":"A. Salhi ,&nbsp;H. Amhamdi ,&nbsp;M. El Massaoudi ,&nbsp;I. Azghay ,&nbsp;S. El Barkany ,&nbsp;A. Elyoussfi ,&nbsp;M. Ahari ,&nbsp;A. Bouyanzer ,&nbsp;S. Radi ,&nbsp;A. Zarrouk","doi":"10.1016/j.cdc.2025.101197","DOIUrl":"10.1016/j.cdc.2025.101197","url":null,"abstract":"","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"59 ","pages":"Article 101197"},"PeriodicalIF":2.7,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145099255","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Potent α-glucosidase and α-amylase inhibitors for the treatment of diabetes mellitus: synthesis, in vitro and in silico studies of thiazole bearing sulfonamide derivatives","authors":"Hayat Ullah ,&nbsp;Shaheed Ullah ,&nbsp;Misbah Ullah Khan ,&nbsp;Fahad Khan ,&nbsp;Fazal Rahim ,&nbsp;Ali Umar ,&nbsp;Muhammad Saleem Khan ,&nbsp;Mahmoud A. Abdelaziz","doi":"10.1016/j.cdc.2025.101200","DOIUrl":"10.1016/j.cdc.2025.101200","url":null,"abstract":"<div><div>A new series of thiazole-bearing benzenesulfonamide derivatives (<strong>1–14</strong>) were synthesized and evaluated for in vitro inhibitory activity against α-glucosidase and α-amylase enzymes. All compounds displayed significant inhibitory potential as compared to the standard drug, acarbose (IC₅₀ = 38.45 ± 0.80 and 11.12 ± 0.15 <em>µ</em>M, respectively). Compound <strong>7</strong> (3,4-dichlorophenyl derivative) showed the potent α-glucosidase inhibition (IC₅₀ = 11.80 ± 0.60 <em>µ</em>M), while compound <strong>1</strong> (2-methoxy derivative) was the most potent α-amylase inhibitor (IC₅₀ = 5.30 ± 0.20 <em>µ</em>M). Structure–activity relationship analyses revealed that chloro and nitro substituents, which are electron-withdrawing groups, enhanced inhibitory efficacy, particularly when positioned at specific locations on the aromatic ring. Molecular docking studies confirmed these findings, demonstrating strong interactions with key active site residues through hydrogen bonding and <em>π-π</em> stacking. These results highlight the potential of thiazole-sulfonamide hybrids as a promising lead for the development of effective dual α-glucosidase/α-amylase inhibitors for the treatment of diabetes mellitus.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"59 ","pages":"Article 101200"},"PeriodicalIF":2.7,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144749488","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"High-resolution simulated metal hydride pressure-concentration-temperature isotherm data with software","authors":"Douw Gerbrand Faurie,&nbsp;Kasturie Premlall,&nbsp;Lawrence Kipyegon Koech","doi":"10.1016/j.cdc.2025.101202","DOIUrl":"10.1016/j.cdc.2025.101202","url":null,"abstract":"<div><div>This article reports high-resolution data of T1.15Fe and V75Ti10Zr7.5Ni7.5 hydride-forming metals specifically. However, the data for LaNi4.8Sn0.2, LaNi4.9Sn0.1, and La0.8Ce0.2Ni5 have also been shared in the same repository. The data was generated using a model published by Lototskyy in 2016 and a computational solving method published by Faurie &amp; Premlall in 2025. From this, MATLAB scripts were generated and used to generate the high-density isotherm data for dissemination. This article aims to make the high-resolution isotherm data and associated MATLAB scripts for segment calculations available to the broader scientific community. Sharing the isotherm data eliminates the need for the regeneration of the isotherm data for the specific metal hydrides. Furthermore, it enables the possible development of models by providing a larger dataset to consider. Especially for the future generation of metal hydride neural network isotherm models, which require large datasets.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"59 ","pages":"Article 101202"},"PeriodicalIF":2.7,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144879612","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effects of nano and micro reinforcements on the viscoelastic behavior and thermal stability of silicone rubber","authors":"Ehsan kianfar ,&nbsp;Mazin Abdulhussein Beden ,&nbsp;Ali shiaa Dagher ,&nbsp;Seyed Mohammad Faghih","doi":"10.1016/j.cdc.2025.101201","DOIUrl":"10.1016/j.cdc.2025.101201","url":null,"abstract":"<div><div>Carbon fiber, polypropylene fibers, TiO₂ nanoparticles, and SiO₂ nanoparticles were added to various RTV-4125 silicone rubber matrix composites in this research. Plain RTV-4125 silicone rubber was also used as a reference. The impacts of thermal stability and viscoelastic characteristics of additives on the silicone rubber were examined using TGA analyses. The degradation rates were found to be connected to the following samples: SR, SR/TiO₂, SR/SiO₂, SR/PP, and SR/C, in order of performance in TGA analysis, which was carried out within the temperature range of 25 to 700 °C. It was via this examination that the samples' maximum degradation temperatures (Tmax1 and Tmax2) and rates were determined. There was also measurement of the storage modulus and loss modulus. The optical and electron microscopy of the samples were studied to evaluate the morphology and structure, and Fourier Transform Infrared Spectroscopy to assess the functional groups and bonds within the structures. The findings show that adding additives to silicone rubber makes it more thermally stable, and that throughout a broad temperature range, the composite samples viscoelastic behavior is temperature independent.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"59 ","pages":"Article 101201"},"PeriodicalIF":2.7,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144780969","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design, synthesis, biological assessment, and molecular docking of pyrrole-derived Bis-Schiff bases as potential urease inhibitors","authors":"Qurat Ul Ain ,&nbsp;Shawkat Hayat ,&nbsp;Javed Khan ,&nbsp;Hayat Ullah ,&nbsp;Muhammad Taha ,&nbsp;Urooba Khan ,&nbsp;Misbah Ullah Khan ,&nbsp;Fazal Rahim ,&nbsp;Muhammad Nabi ,&nbsp;Lala Gurbanova","doi":"10.1016/j.cdc.2025.101193","DOIUrl":"10.1016/j.cdc.2025.101193","url":null,"abstract":"<div><div>A series of fifteen N-substituted pyrrole-based bis-Schiff bases (<strong>1–15</strong>) were synthesized and structurally confirmed using techniques such as ¹H NMR, ¹³C NMR, and HREI-MS. These compounds were assessed for urease inhibition activity. Except for analogues 1 and 6, all analogues showed inhibitory potential with IC₅₀ values ranging from 4.11 ± 0.10 to 28.22 ± 0.30 µM, compared to the standard drug thiourea (IC₅₀ = 21.86 ± 0.40 µM). Compounds 5, 9, 11, and 12 exhibited notably higher activity, with IC₅₀ values of 9.21 ± 0.10, 7.65 ± 0.11, 4.11 ± 0.10, and 5.36 ± 0.10 µM, respectively. Structure–activity relationship analysis indicated that the nature, number, and position of substituents on the phenyl ring significantly affected activity. Molecular docking studies further supported the observed biological results by revealing strong interactions of the most active compounds within the urease active site.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"58 ","pages":"Article 101193"},"PeriodicalIF":2.218,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144501849","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and biological evaluation of new 2,4,5-trisubstituted and 1,2,4,5-tetrasubstituted imidazole derivatives as antioxidant and antimicrobial agents","authors":"Sawsan K. Abbas ,&nbsp;Lamyaa Salih Mahdi ,&nbsp;Jihan Hameed Abdulameer","doi":"10.1016/j.cdc.2025.101194","DOIUrl":"10.1016/j.cdc.2025.101194","url":null,"abstract":"<div><div>Imidazole derivatives have a wide range of applications in pharmaceutical chemistry and are studied as bioactive compounds in medicinal chemistry. Such as anti-depressant, anti-inflammatory, antiviral, antimicrobial, and antifungal properties. Two series of imidazole derivatives (1a-1f) and (2a-2f), were synthesized using a simple, highly versatile, and efficient protocol that utilized aspartic acid as a catalyst under reflex conditions, resulting in good to excellent yields. The structures of all prepared compounds were characterized using FT-IR, NMR (¹H &amp; ¹³C) spectroscopic methods, and elemental analysis. All compounds were screened for their potential as antioxidant and antimicrobial agents. Among evaluated compounds, 1c, 1d, 2c, and 2d exhibit a predominant IC₅₀ in antioxidant assay compared to ascorbic acid as a standard drug. The screening for antibacterial activity and antifungal activity indicated that all compounds displayed good to excellent activities compared to the standard drugs. Therefore, this suggests their potential for developing new therapeutic drugs<strong>.</strong></div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"58 ","pages":"Article 101194"},"PeriodicalIF":2.218,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144548605","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of the solubility of naphthalene Based nitro-derivatives in different strengths of sulfuric acid and temperatures","authors":"Jay Tailor,&nbsp;Nitin V. Bhate","doi":"10.1016/j.cdc.2025.101195","DOIUrl":"10.1016/j.cdc.2025.101195","url":null,"abstract":"<div><div>The solubilities of 1,5-dinitronaphthalene (1,5-DNN), 1,8-dinitronaphthalene (1,8-DNN), and 1-nitronaphthalene (NN) in different strengths of sulfuric acid ( % w/w) were determined using isothermal saturation method. Measurements were conducted at six temperatures ranging from 308.15 K to 333.15 K. The solubility was found to increase with temperature for all the compounds. The relationship between solubility and acid strength exhibited anomalous behavior with nitro derivatives exhibiting a steep rise in solubility at higher strengths of acid. The experimental solubility data was correlated using modified Apelblat, λ-h, van't Hoff and NRTL models. Good agreement was observed between the model predictions and the experimental data, with the modified Apelblat equation giving the best fit. Mixing thermodynamic properties were calculated based on the NRTL model. The results indicate that the dissolution process for all the three compounds is spontaneous, endothermic, and entropy-driven across the range of acid strengths investigated.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"58 ","pages":"Article 101195"},"PeriodicalIF":2.218,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144672286","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, In vitro biological evaluation and molecular modeling study of thiadiazole-sulphonamide hybrid derivatives as potential anti-Alzheimer agents","authors":"Javed Khan ,&nbsp;Hayat Ullah ,&nbsp;Shawkat Hayat ,&nbsp;Shahzad Ahmad Abbasi ,&nbsp;Asmat Bibi ,&nbsp;Kainat Bibi ,&nbsp;Muhammad Nabi ,&nbsp;Muhammad Saleem Khan ,&nbsp;Lala Gurbanova ,&nbsp;Kasim Sakran Abass","doi":"10.1016/j.cdc.2025.101192","DOIUrl":"10.1016/j.cdc.2025.101192","url":null,"abstract":"<div><div>A series of thiadiazole-sulphonamide hybrid compounds (<strong>1–14</strong>) were synthesized, characterized through ¹H<img>NMR, ¹³C<img>NMR, HR-MS and evaluated against acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) enzymes. All analogues exhibited inhibitory activity, with IC₅₀ values between 1.40 to 11.40 µM (against AChE), and 3.70 to 16.20 µM (against BuChE), as compared to standard drug Donepezil (IC₅₀ = 2.16 and 4.5 µM, respectively). Several analogues demonstrated superior activity such as <strong>2, 7,</strong> and <strong>10</strong> showed strong dual inhibition, with IC₅₀ values of 2.10, 1.80, and 1.40 µM, respectively (AChE), and IC₅₀ values of 3.70 ± 0.30, 4.20 ± 0.20, and 4.40 ± 0.10 µM, respectively (BuChE). Structure–activity relationship analysis revealed that specific substituents played a key role in enhancing enzyme inhibition. Additionally, molecular docking studies provided further insight into the interactions of the most potent inhibitors with the active sites of the target enzymes, which supported the experimental findings.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"58 ","pages":"Article 101192"},"PeriodicalIF":2.218,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144470722","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An efficient synthesis of hybrid heterocyclic–fatty acid derivatives of 2-(1, 3-dioxoisindolin-2-yl) ethyl ester, biological evaluation and their molecular docking studies","authors":"Manohar Barla ,&nbsp;Rajitha Nampally ,&nbsp;Ampalam Venkata Snehalatha ,&nbsp;Revanth Bathula ,&nbsp;Kalyani Jatoth ,&nbsp;Sandeepta Burgula ,&nbsp;Ramchander Jadhav ,&nbsp;Manohar Basude ,&nbsp;Yadagiri Bhongiri","doi":"10.1016/j.cdc.2025.101196","DOIUrl":"10.1016/j.cdc.2025.101196","url":null,"abstract":"<div><div>In this work, a series of 2(1, 3-dioxoisindolin-2-yl) ethyl esters were designed and synthesized in an efficient method by involving Phthalic anhydride using DMF and 2-amino ethanol to give 2-(2‑hydroxy ethyl)-1H-isoindole-1,3-(2H)‑dione. This compound was esterified with various long-chain fatty acids using DCC, and DMAP. IR, 1H, 13C<img>NMR, and Mass spectral analysis confirmed the structures of the synthesized compounds. Molecular docking studies were evaluated for the synthesized derivatives against the HDAC7 protein for cancer treatment. All the compounds were tested in vitro against the MDA-MB 231, MCF-7, and HEK-231 cancer cell lines.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"58 ","pages":"Article 101196"},"PeriodicalIF":2.218,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144687110","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}